Information card for entry 7218352

Structure parameters

• Formula: C20 H40 I6 N4
• Calculated formula: C20 H40 I6 N4
• SMILES: N12CC[N+](CC1)(CC2)CCCCCCCC[N+]12CCN(CC1)CC2.I[I-]I.I[I-]I
• Title of publication: N⋯I halogen bonding supported stabilization of a discrete pseudo-linear [I12]2−polyiodide
• Authors of publication: Peuronen, Anssi; Rinta, Heikki; Lahtinen, Manu
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 1736
• a: 16.8096 ± 0.0002 Å
• b: 15.3277 ± 0.0001 Å
• c: 22.8613 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5890.27 ± 0.11 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No